4-Butoxy-3-nitrobenzaldehyde - CAS 351002-94-3

Catalog:	BB022431
Product Name:	4-Butoxy-3-nitrobenzaldehyde
CAS:	351002-94-3
Synonyms:	4-butoxy-3-nitrobenzaldehyde

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Computed Properties

IUPAC Name:	4-butoxy-3-nitrobenzaldehyde
Description:	4-Butoxy-3-nitrobenzaldehyde (CAS# 351002-94-3 ) is a useful research chemical.
Molecular Weight:	223.23
Molecular Formula:	C11H13NO4
Canonical SMILES:	CCCCOC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI:	InChI=1S/C11H13NO4/c1-2-3-6-16-11-5-4-9(8-13)7-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3
InChI Key:	XWQYYXDQELBGLI-UHFFFAOYSA-N
LogP:	3.10940

Publication Number	Title	Priority Date
US-2014275156-A1	Flavonoid compounds, and methods of use thereof	20110811
WO-2013020184-A9	Flavonoid compounds, and methods of use thereof	20110811
US-2010216762-A1	Agonists and Antagonists of the S1P5 Receptor, and Methods of Use Thereof	20090210
WO-2010093704-A1	Agonists and antagonists of the s1p5 receptor, and methods of uses thereof	20090210
JP-2012505841-A	Ethoxydiphenylethane derivatives and methods for their production and use	20081015

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P313, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.0844579
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.0844579
Rotatable Bond Count:	5
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8